Update tests for upstream changes

openforcefield · May 7, 2024 · 284d665 · 284d665
1 parent 0554bc7
commit 284d665
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Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/yammbs/_tests/unit_tests/test_analysis.py b/yammbs/_tests/unit_tests/test_analysis.py
@@ -38,7 +38,7 @@ def test_rmsd(self, allicin, conformers):
             target=conformers[0],
         )
 
-        assert last_first == first_last
+        assert last_first == pytest.approx(first_last)
 
     def test_tfd(self, allicin, conformers):
         # Passing the same conformers should return 0.0

diff --git a/yammbs/_tests/unit_tests/test_forcefields.py b/yammbs/_tests/unit_tests/test_forcefields.py
@@ -17,6 +17,9 @@ def test_smirnoff_basic(molecule):
     assert system.getNumParticles() == molecule.n_atoms
 
 
+@pytest.mark.skip(
+    reason="Needs live GAFF support in `openmmforcefields",
+)
 def test_gaff_basic(molecule):
     system = _gaff(molecule, "gaff-2.11")